CID 3309

Etomidoline

Structural Information

Molecular Formula
C23H29N3O2
SMILES
CCN1C(C2=CC=CC=C2C1=O)NC3=CC=C(C=C3)OCCN4CCCCC4
InChI
InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3
InChIKey
ITIONVBQFUNVJV-UHFFFAOYSA-N
Compound name
2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

12398
Patents

379.22598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.23326 193.2
[M+Na]+ 402.21520 197.0
[M-H]- 378.21870 199.7
[M+NH4]+ 397.25980 204.1
[M+K]+ 418.18914 190.8
[M+H-H2O]+ 362.22324 181.9
[M+HCOO]- 424.22418 209.4
[M+CH3COO]- 438.23983 201.0
[M+Na-2H]- 400.20065 192.7
[M]+ 379.22543 190.4
[M]- 379.22653 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe